(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C14H14ClNO3 — CID 79029859

IUPAC(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO3/c1-8-11-6-9(15)2-3-12(11)19-13(8)14(18)16-5-4-10(17)7-16/h2-3,6,10,17H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyZTHGTSJHLOYYGJ-JTQLQIEISA-N
MW279.72 g/mol
LogP2.60
Rot. Bonds1

About (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029859) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029859
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC[C@H](O)C2)oc2ccc(Cl)cc12
InChIInChI=1S/C14H14ClNO3/c1-8-11-6-9(15)2-3-12(11)19-13(8)14(18)16-5-4-10(17)7-16/h2-3,6,10,17H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyZTHGTSJHLOYYGJ-JTQLQIEISA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119518615
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 124689111
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544572
(2S)-4-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 129415258
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119623310
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
(2R)-1-(5-chloro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78919943
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]methanone
CID 8530168
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029859) is (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CC[C@H](O)C2)oc2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ZTHGTSJHLOYYGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClNO3/c1-8-11-6-9(15)2-3-12(11)19-13(8)14(18)16-5-4-10(17)7-16/h2-3,6,10,17H,4-5,7H2,1H3/t10-/m0/s1.
What are the key properties of (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 279.72 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).